(1S,5R)-6-(2-methoxyethyl)-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 718555
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1c(oc(c1CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC)C)c1sccc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C19H25N3O3S/c1-13-16(20-18(25-13)17-4-3-9-26-17)12-21-10-14-5-6-15(11-21)22(19(14)23)7-8-24-2/h3-4,9,14-15H,5-8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: NIROUPFDNKYAHV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4960605
• LogD (pH = 7.4): 1.1984608
• Log P: 1.6501797
• 摩尔折射率: 110.5173 cm^3
• 极化性: 39.272045 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6